3-(4-chlorophenyl)-3-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 465286
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: n1[nH]c(cn1)SCCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C19H19ClN4OS/c20-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)12-18(25)21-10-11-26-19-13-22-24-23-19/h1-9,13,17H,10-12H2,(H,21,25)(H,22,23,24)
• InChIKey: JDNTZSWOFNPPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-3-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(4-chlorophenyl)-3-phenyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• 别名: 3-(4-chlorophenyl)-3-phenyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6763718
• LogD (pH = 7.4): 3.460461
• Log P: 3.6800158
• 摩尔折射率: 106.4827 cm^3
• 极化性: 40.783936 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8